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PUBCHEM-ZINC04442357

 MMsINC code: MMs03121329
Type: Ionized
Formula: C6H10NO2S-
SMILES:   S1CNC(C)(C)C1C(=O)[O-]
InChI:   InChI=1/C6H11NO2S/c1-6(2)4(5(8)9)10-3-7-6/h4,7H,3H2,1-2H3,(H,8,9)/p-1/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=24.1125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.217 g/mol  logS: -1.11441  SlogP: -0.8226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.49709  Sterimol/B1: 2.28654  Sterimol/B2: 2.29977  Sterimol/B3: 4.19987
  Sterimol/B4: 5.71799  Sterimol/L: 8.57631 
 
 Surface and Volume Properties
  Accessible surface: 314.571  Positive charged surface: 172.882  Negative charged surface: 141.689  Volume: 144.5
  Hydrophobic surface: 142.505  Hydrophilic surface: 172.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03121328
PUBCHEM-ZINC04442357